	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCHNH (hydroxymethylimine)

using model chemistry: B3LYP/6-311G**

19 10 17 12 22

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS H all up	¹A^'
1	2	yes	CS OH down	¹A^'
1	3	no	CS CH up	¹A^'

Conformer 1 (CS H all up)

Jump to S1C2 S1C3

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-169.915599
Energy at 298.15K	-169.919593
HF Energy	-169.915599
Nuclear repulsion energy	70.798122

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3721	67.94
2	A'	3522	3405	5.32
3	A'	3007	2907	73.70
4	A'	1764	1705	190.01
5	A'	1431	1383	14.38
6	A'	1333	1288	164.59
7	A'	1193	1153	56.98
8	A'	1057	1022	215.28
9	A'	621	600	0.87
10	A"	1045	1010	4.26
11	A"	830	802	62.49
12	A"	394	381	69.25

Unscaled Zero Point Vibrational Energy (zpe) 10021.3 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9688.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311G**

A	B	C
2.64339	0.36970	0.32434

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.375
O2	-1.002	-0.540
N3	1.198	-0.009
H4	-0.348	1.416
H5	-1.848	-0.081
H6	1.822	0.794

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3562	1.2581	1.0983	1.9031	1.8702
O2	1.3562		2.2633	2.0620	0.9619	3.1235
N3	1.2581	2.2633		2.1029	3.0468	1.0170
H4	1.0983	2.0620	2.1029		2.1192	2.2581
H5	1.9031	0.9619	3.0468	2.1192		3.7732
H6	1.8702	3.1235	1.0170	2.2581	3.7732

picture of hydroxymethylimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.180	C1	N3	H6	110.124
O2	C1	N3	119.888	O2	C1	H4	113.890
N3	C1	H4	126.222

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.140
2	O	-0.282
3	N	-0.338
4	H	0.066
5	H	0.244
6	H	0.170

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.034	3.169	0.000	3.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-13.942	1.219	0.000
y	1.219	-17.851	0.000
z	0.000	0.000	-18.638

Traceless
	x	y	z
x	4.302	1.219	0.000
y	1.219	-1.561	0.000
z	0.000	0.000	-2.742

Polar
3z²-r²	-5.483
x²-y²	3.908
xy	1.219
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.963	0.005	0.000
y	0.005	3.007	0.000
z	0.000	0.000	1.803

<r²> (average value of r²) Å²

<r²>	41.252
(<r²>)^1/2	6.423

Conformer 2 (CS OH down)

Jump to S1C1 S1C3

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-169.925699
Energy at 298.15K	-169.929864
HF Energy	-169.925699
Nuclear repulsion energy	71.159601

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3616	42.46
2	A'	3522	3405	4.65
3	A'	3094	2991	38.75
4	A'	1734	1677	257.50
5	A'	1405	1358	25.17
6	A'	1378	1332	4.01
7	A'	1199	1159	100.48
8	A'	1069	1033	187.98
9	A'	591	571	49.82
10	A"	1055	1020	0.36
11	A"	830	802	27.81
12	A"	642	620	186.33

Unscaled Zero Point Vibrational Energy (zpe) 10128.9 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9792.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311G**

A	B	C
2.38016	0.38347	0.33026

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.111	-0.343
N3	1.157	-0.087
H4	-0.272	1.475
H5	-0.812	-1.265
H6	1.874	0.635

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3462	1.2622	1.0924	1.8682	1.8865
O2	1.3462		2.2831	2.0019	0.9697	3.1412
N3	1.2622	2.2831		2.1173	2.2955	1.0168
H4	1.0924	2.0019	2.1173		2.7929	2.3048
H5	1.8682	0.9697	2.2955	2.7929		3.2904
H6	1.8865	3.1412	1.0168	2.3048	3.2904

picture of hydroxymethylimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	106.408	C1	N3	H6	111.280
O2	C1	N3	122.121	O2	C1	H4	109.919
N3	C1	H4	127.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.169
2	O	-0.303
3	N	-0.389
4	H	0.099
5	H	0.247
6	H	0.178

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.103	0.991	0.000	0.996
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.513	3.236	0.000
y	3.236	-14.085	0.000
z	0.000	0.000	-18.641

Traceless
	x	y	z
x	-3.150	3.236	0.000
y	3.236	4.992	0.000
z	0.000	0.000	-1.842

Polar
3z²-r²	-3.684
x²-y²	-5.428
xy	3.236
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.440	0.108	0.000
y	0.108	3.440	0.000
z	0.000	0.000	1.790

<r²> (average value of r²) Å²

<r²>	40.593
(<r²>)^1/2	6.371

Conformer 3 (CS CH up)

Jump to S1C1 S1C2

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-169.920371
Energy at 298.15K	-169.924470
HF Energy	-169.920371
Nuclear repulsion energy	70.733440

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3650	27.51
2	A'	3431	3317	6.44
3	A'	3154	3050	13.91
4	A'	1732	1674	262.51
5	A'	1417	1370	0.60
6	A'	1348	1303	30.66
7	A'	1129	1092	250.08
8	A'	1081	1045	57.64
9	A'	588	569	35.68
10	A"	1076	1040	70.38
11	A"	851	822	54.30
12	A"	532	514	78.28

Unscaled Zero Point Vibrational Energy (zpe) 10056.4 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9722.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311G**

A	B	C
2.25504	0.37640	0.32256

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.100	-0.358
N3	1.223	0.131
H4	-0.309	1.482
H5	-0.826	-1.285
H6	1.375	-0.881

Atom - Atom Distances (Å)

	C1	O2	N3	H4	H5	H6
C1		1.3584	1.2614	1.0880	1.9113	1.9063
O2	1.3584		2.3747	2.0027	0.9668	2.5305
N3	1.2614	2.3747		2.0428	2.4910	1.0237
H4	1.0880	2.0027	2.0428		2.8146	2.9020
H5	1.9113	0.9668	2.4910	2.8146		2.2381
H6	1.9063	2.5305	1.0237	2.9020	2.2381

picture of hydroxymethylimine state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H5	109.410	C1	N3	H6	112.650
O2	C1	N3	129.992	O2	C1	H4	109.395
N3	C1	H4	120.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.149
2	O	-0.302
3	N	-0.357
4	H	0.130
5	H	0.231
6	H	0.148

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.927	-1.867	0.000	2.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.935	-1.939	0.000
y	-1.939	-13.082	0.000
z	0.000	0.000	-18.626

Traceless
	x	y	z
x	-7.081	-1.939	0.000
y	-1.939	7.698	0.000
z	0.000	0.000	-0.617

Polar
3z²-r²	-1.235
x²-y²	-9.853
xy	-1.939
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.224	-0.143	0.000
y	-0.143	3.595	0.000
z	0.000	0.000	1.818

<r²> (average value of r²) Å²

<r²>	41.132
(<r²>)^1/2	6.413